N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide

C23H20FN5O2 — CID 95091546

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)N[C@@H](C)c3ccc(F)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C23H20FN5O2/c1-15(16-6-8-18(24)9-7-16)26-23(30)21-22(17-10-12-25-13-11-17)29(28-27-21)19-4-3-5-20(14-19)31-2/h3-15H,1-2H3,(H,26,30)/t15-/m0/s1
InChIKeyMZUXRBXBRQZHLC-HNNXBMFYSA-N
MW417.44 g/mol
LogP3.97
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide (PubChem CID 95091546) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide
PubChem CID95091546
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)N[C@@H](C)c3ccc(F)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C23H20FN5O2/c1-15(16-6-8-18(24)9-7-16)26-23(30)21-22(17-10-12-25-13-11-17)29(28-27-21)19-4-3-5-20(14-19)31-2/h3-15H,1-2H3,(H,26,30)/t15-/m0/s1
InChIKeyMZUXRBXBRQZHLC-HNNXBMFYSA-N
XLogP3.97
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide (CID 95091546) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide is COc1cccc(-n2nnc(C(=O)N[C@@H](C)c3ccc(F)cc3)c2-c2ccncc2)c1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is MZUXRBXBRQZHLC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-15(16-6-8-18(24)9-7-16)26-23(30)21-22(17-10-12-25-13-11-17)29(28-27-21)19-4-3-5-20(14-19)31-2/h3-15H,1-2H3,(H,26,30)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 95091546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).